3-[5-fluoro-1-[3-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]sulfonylindol-3-yl]propanoic acid

C24H24FN3O4S — CID 58056432

IUPAC3-[5-fluoro-1-[3-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]sulfonylindol-3-yl]propanoic acid
SMILESCC(C)Cn1cc(-c2cccc(S(=O)(=O)n3cc(CCC(=O)O)c4cc(F)ccc43)c2)cn1
InChIInChI=1S/C24H24FN3O4S/c1-16(2)13-27-14-19(12-26-27)17-4-3-5-21(10-17)33(31,32)28-15-18(6-9-24(29)30)22-11-20(25)7-8-23(22)28/h3-5,7-8,10-12,14-16H,6,9,13H2,1-2H3,(H,29,30)
InChIKeyQIHCWADCHOFCTR-UHFFFAOYSA-N
MW469.54 g/mol
LogP4.55
Rot. Bonds8

About 3-[5-fluoro-1-[3-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]sulfonylindol-3-yl]propanoic acid

3-[5-fluoro-1-[3-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]sulfonylindol-3-yl]propanoic acid (PubChem CID 58056432) has the molecular formula C24H24FN3O4S and a molecular weight of 469.54 g/mol. Its IUPAC name is 3-[5-fluoro-1-[3-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]sulfonylindol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-fluoro-1-[3-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]sulfonylindol-3-yl]propanoic acid
PubChem CID58056432
Molecular FormulaC24H24FN3O4S
Molecular Weight469.54 g/mol
Exact Mass469.15
IUPAC Name3-[5-fluoro-1-[3-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]sulfonylindol-3-yl]propanoic acid
SMILESCC(C)Cn1cc(-c2cccc(S(=O)(=O)n3cc(CCC(=O)O)c4cc(F)ccc43)c2)cn1
InChIInChI=1S/C24H24FN3O4S/c1-16(2)13-27-14-19(12-26-27)17-4-3-5-21(10-17)33(31,32)28-15-18(6-9-24(29)30)22-11-20(25)7-8-23(22)28/h3-5,7-8,10-12,14-16H,6,9,13H2,1-2H3,(H,29,30)
InChIKeyQIHCWADCHOFCTR-UHFFFAOYSA-N
XLogP4.55
TPSA94.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-fluoro-1-[3-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]sulfonylindol-3-yl]propanoic acid?
The IUPAC name of 3-[5-fluoro-1-[3-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]sulfonylindol-3-yl]propanoic acid (CID 58056432) is 3-[5-fluoro-1-[3-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]sulfonylindol-3-yl]propanoic acid.
What is the SMILES notation for 3-[5-fluoro-1-[3-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]sulfonylindol-3-yl]propanoic acid?
The canonical SMILES for 3-[5-fluoro-1-[3-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]sulfonylindol-3-yl]propanoic acid is CC(C)Cn1cc(-c2cccc(S(=O)(=O)n3cc(CCC(=O)O)c4cc(F)ccc43)c2)cn1.
What is the InChIKey of 3-[5-fluoro-1-[3-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]sulfonylindol-3-yl]propanoic acid?
The InChIKey is QIHCWADCHOFCTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN3O4S/c1-16(2)13-27-14-19(12-26-27)17-4-3-5-21(10-17)33(31,32)28-15-18(6-9-24(29)30)22-11-20(25)7-8-23(22)28/h3-5,7-8,10-12,14-16H,6,9,13H2,1-2H3,(H,29,30).
What are the key properties of 3-[5-fluoro-1-[3-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]sulfonylindol-3-yl]propanoic acid?
3-[5-fluoro-1-[3-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]sulfonylindol-3-yl]propanoic acid has a molecular weight of 469.54 g/mol, XLogP of 4.55, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-fluoro-1-[3-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]sulfonylindol-3-yl]propanoic acid is sourced from PubChem (CID 58056432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).